PubChemLite - Chembl1934250 (C22H34O3)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4)O)C)C

InChI

InChI=1S/C22H34O3/c1-14-11-22-9-6-18-20(3,13-25-15(2)23)7-5-8-21(18,4)19(22)17(24)10-16(14)12-22/h16-19,24H,1,5-13H2,2-4H3/t16-,17-,18-,19+,20-,21-,22-/m1/s1

InChIKey

LARZLRAZXKIWJI-CHRBLHIJSA-N

Compound name

[(1S,4S,5S,9R,10R,11R,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.25808	187.5
[M+Na]+	369.24002	191.7
[M-H]-	345.24352	189.2
[M+NH4]+	364.28462	210.7
[M+K]+	385.21396	186.0
[M+H-H2O]+	329.24806	181.7
[M+HCOO]-	391.24900	193.8
[M+CH3COO]-	405.26465	213.3
[M+Na-2H]-	367.22547	186.7
[M]+	346.25025	181.9
[M]-	346.25135	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.25808

187.5

[M+Na]+

369.24002

191.7

[M-H]-

345.24352

189.2

[M+NH4]+

364.28462

210.7

[M+K]+

385.21396

186.0

[M+H-H2O]+

329.24806

181.7

[M+HCOO]-

391.24900

193.8

[M+CH3COO]-

405.26465

213.3

[M+Na-2H]-

367.22547

186.7

[M]+

346.25025

181.9

[M]-

346.25135

181.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1934250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe